1,1-dioxo-N-(4-propan-2-ylphenyl)-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine

C22H18F3N3O2S — CID 11775151

IUPAC1,1-dioxo-N-(4-propan-2-ylphenyl)-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine
SMILESCC(C)c1ccc(NC2=NS(=O)(=O)c3cc(-c4ncccc4C(F)(F)F)ccc32)cc1
InChIInChI=1S/C22H18F3N3O2S/c1-13(2)14-5-8-16(9-6-14)27-21-17-10-7-15(12-19(17)31(29,30)28-21)20-18(22(23,24)25)4-3-11-26-20/h3-13H,1-2H3,(H,27,28)
InChIKeyGXKIEDCPOVESGE-UHFFFAOYSA-N
MW445.47 g/mol
LogP5.45
Rot. Bonds3

About 1,1-dioxo-N-(4-propan-2-ylphenyl)-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine

1,1-dioxo-N-(4-propan-2-ylphenyl)-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine (PubChem CID 11775151) has the molecular formula C22H18F3N3O2S and a molecular weight of 445.47 g/mol. Its IUPAC name is 1,1-dioxo-N-(4-propan-2-ylphenyl)-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-(4-propan-2-ylphenyl)-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine
PubChem CID11775151
Molecular FormulaC22H18F3N3O2S
Molecular Weight445.47 g/mol
Exact Mass445.11
IUPAC Name1,1-dioxo-N-(4-propan-2-ylphenyl)-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine
SMILESCC(C)c1ccc(NC2=NS(=O)(=O)c3cc(-c4ncccc4C(F)(F)F)ccc32)cc1
InChIInChI=1S/C22H18F3N3O2S/c1-13(2)14-5-8-16(9-6-14)27-21-17-10-7-15(12-19(17)31(29,30)28-21)20-18(22(23,24)25)4-3-11-26-20/h3-13H,1-2H3,(H,27,28)
InChIKeyGXKIEDCPOVESGE-UHFFFAOYSA-N
XLogP5.45
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(4-propan-2-ylphenyl)-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine?
The IUPAC name of 1,1-dioxo-N-(4-propan-2-ylphenyl)-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine (CID 11775151) is 1,1-dioxo-N-(4-propan-2-ylphenyl)-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine.
What is the SMILES notation for 1,1-dioxo-N-(4-propan-2-ylphenyl)-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine?
The canonical SMILES for 1,1-dioxo-N-(4-propan-2-ylphenyl)-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine is CC(C)c1ccc(NC2=NS(=O)(=O)c3cc(-c4ncccc4C(F)(F)F)ccc32)cc1.
What is the InChIKey of 1,1-dioxo-N-(4-propan-2-ylphenyl)-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine?
The InChIKey is GXKIEDCPOVESGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O2S/c1-13(2)14-5-8-16(9-6-14)27-21-17-10-7-15(12-19(17)31(29,30)28-21)20-18(22(23,24)25)4-3-11-26-20/h3-13H,1-2H3,(H,27,28).
What are the key properties of 1,1-dioxo-N-(4-propan-2-ylphenyl)-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine?
1,1-dioxo-N-(4-propan-2-ylphenyl)-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine has a molecular weight of 445.47 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(4-propan-2-ylphenyl)-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine is sourced from PubChem (CID 11775151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).